4-ethyl-3-({1-[(2-methoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 664721
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(nccc2)OC)CC1)CC
• Canonical SMILES: COc1ncccc1CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H25N5O2/c1-3-22-15(19-20-17(22)23)11-13-6-9-21(10-7-13)12-14-5-4-8-18-16(14)24-2/h4-5,8,13H,3,6-7,9-12H2,1-2H3,(H,20,23)
• InChIKey: FNUARCYLCGTEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(2-methoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(2-methoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(2-methoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.519199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87003505
• LogD (pH = 7.4): 0.8981118
• Log P: 1.6394398
• 摩尔折射率: 92.3447 cm^3
• 极化性: 35.35898 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.64
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6